3-[(2R,3R,6R)-5-[(2-fluoro-4-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 576645
• Molecular Formular: C23H27FN2O
• Molecular Mass: 366.4716832
• Monoisotopic Mass: 366.21074171
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1c(cc(cc1)C)F
• Canonical SMILES: Cc1ccc(c(c1)F)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C23H27FN2O/c1-15-5-6-18(21(24)11-15)13-26-14-20(17-3-2-4-19(27)12-17)23-22(26)16-7-9-25(23)10-8-16/h2-6,11-12,16,20,22-23,27H,7-10,13-14H2,1H3/t20-,22+,23+/m0/s1
• InChIKey: UIRXNLWLIYVJKX-MDNUFGMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-5-[(2-fluoro-4-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC Traditional name: 3-[(2R,3R,6R)-5-[(2-fluoro-4-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• Synonyms: 3-[(3R*,3aR*,7aR*)-1-(2-fluoro-4-methylbenzyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.137726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6795592
• LogD (pH = 7.4): 2.1709723
• Log P: 3.800192
• Molar Refractivity: 106.8875 cm^3
• Polarizability: 41.14205 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.45
• LOG S: -3.23
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3